methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate

C31H54O5 — CID 54329690

IUPACmethyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
SMILESCCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCC(=O)OC
InChIInChI=1S/C31H54O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-26-30(36-28-31(32)33-2)27-35-25-29-22-19-18-20-23-29/h18-20,22-23,30H,3-17,21,24-28H2,1-2H3
InChIKeySXLNPHROKIBADE-UHFFFAOYSA-N
MW506.77 g/mol
LogP8.04
Rot. Bonds26

About methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate

methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate (PubChem CID 54329690) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
PubChem CID54329690
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Namemethyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
SMILESCCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCC(=O)OC
InChIInChI=1S/C31H54O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-26-30(36-28-31(32)33-2)27-35-25-29-22-19-18-20-23-29/h18-20,22-23,30H,3-17,21,24-28H2,1-2H3
InChIKeySXLNPHROKIBADE-UHFFFAOYSA-N
XLogP8.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
[1-dodecoxy-3-(2-phenylmethoxyethylamino)propan-2-yl] propanoate
CID 170033266
methyl 8-phenylmethoxyoctanoate
CID 562206
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate?
The IUPAC name of methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate (CID 54329690) is methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate.
What is the SMILES notation for methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate?
The canonical SMILES for methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate is CCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCC(=O)OC.
What is the InChIKey of methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate?
The InChIKey is SXLNPHROKIBADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-26-30(36-28-31(32)33-2)27-35-25-29-22-19-18-20-23-29/h18-20,22-23,30H,3-17,21,24-28H2,1-2H3.
What are the key properties of methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate?
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate has a molecular weight of 506.77 g/mol, XLogP of 8.04, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate is sourced from PubChem (CID 54329690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).